Navigation

HEAS Data Platform · Materials Science Database

Ag8Te4S

Alexandria ALEX

Alex-ID: agm097761985 · Space group: P1 (#1)

Basic Information

Formula
Ag8Te4S
Alex-ID
agm097761985
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
327.78
ų
Cell a
4.9564
Å
Cell b
8.5185
Å
Cell c
8.6995
Å
α angle
66.37
°
β angle
102.25
°
γ angle
90.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag8Te4S
Ag
8.00 · 61.5%
Te
4.00 · 30.8%
S
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.0265
eV/atom
Corrected total energy
-39.8488
eV
Raw total energy
-39.1853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2394
eV
DOS at Fermi level
1.2768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_240_spg12

Decomposition

Ag2TeS3 Ag2Te

Computed at

2025-06-19 15:10:38

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097761985).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm097761985
data_agm097761985
_cell_length_a     4.95638
_cell_length_b     8.51855
_cell_length_c     8.69950
_cell_angle_alpha  66.37025
_cell_angle_beta   102.25412
_cell_angle_gamma  90.75950
_cell_volume       327.77934
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ag1 Ag 0.12477 0.18079 0.23683 1.00000
  Ag2 Ag 0.28321 0.59808 0.27028 1.00000
  Ag3 Ag 0.36077 0.65090 0.61942 1.00000
  Ag4 Ag 0.19113 0.27011 0.52394 1.00000
  Ag5 Ag 0.81452 0.74702 0.33573 1.00000
  Ag6 Ag 0.74956 0.45942 0.20002 1.00000
  Ag7 Ag 0.63585 0.33356 0.92529 1.00000
  Ag8 Ag 0.56635 0.94852 0.70777 1.00000
  Te1 Te 0.20732 0.94988 0.09372 1.00000
  Te2 Te 0.19695 0.49746 0.98529 1.00000
  Te3 Te 0.70284 0.41303 0.57721 1.00000
  Te4 Te 0.00503 0.94108 0.54610 1.00000
  S1 S 0.66170 0.01016 0.97841 1.00000
Get direct link